REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ux7_1_A DATA FIRST_RESID 12 DATA SEQUENCE ITKVEAENMK IGGTYAGKIS APFDGVALYA NADYVSYSQY FANSTHNISV DATA SEQUENCE RGASSNAGTA KVDLVIGGVT VGSFNFTGKT PTVQTLSNIT HATGDQEIKL DATA SEQUENCE ALTSDDGTWD AYVDFIEFSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.184 176.117 0.112 0.000 1.063 12 I CA 0.000 61.372 61.300 0.119 0.000 1.566 12 I CB 0.000 38.042 38.000 0.070 0.000 1.214 13 T N 5.018 119.673 114.554 0.168 0.000 2.791 13 T HA 0.357 4.711 4.350 0.007 0.000 0.288 13 T C -0.569 174.229 174.700 0.163 0.000 0.999 13 T CA -0.539 61.651 62.100 0.151 0.000 0.952 13 T CB 1.331 70.304 68.868 0.176 0.000 0.938 13 T HN 0.421 nan 8.240 nan 0.000 0.444 14 K N 3.272 123.697 120.400 0.042 0.000 2.323 14 K HA 0.666 4.990 4.320 0.007 0.000 0.259 14 K C -1.461 175.095 176.600 -0.073 0.000 0.947 14 K CA -0.652 55.613 56.287 -0.036 0.000 0.819 14 K CB 1.125 33.510 32.500 -0.193 0.000 1.109 14 K HN 0.345 nan 8.250 nan 0.000 0.429 15 V N 4.015 123.893 119.914 -0.059 0.000 2.483 15 V HA 0.243 4.367 4.120 0.007 0.000 0.297 15 V C -0.491 175.546 176.094 -0.094 0.000 1.027 15 V CA -1.045 61.150 62.300 -0.175 0.000 0.855 15 V CB 1.571 33.111 31.823 -0.471 0.000 0.995 15 V HN 0.768 nan 8.190 nan 0.000 0.424 16 E N 2.642 122.785 120.200 -0.095 0.000 2.344 16 E HA 0.281 4.635 4.350 0.007 0.000 0.270 16 E C 1.180 177.755 176.600 -0.042 0.000 1.021 16 E CA 0.292 56.676 56.400 -0.027 0.000 0.887 16 E CB 1.786 31.465 29.700 -0.036 0.000 0.997 16 E HN 0.761 nan 8.360 nan 0.000 0.429 17 A N 4.344 127.152 122.820 -0.020 0.000 1.940 17 A HA -0.236 4.088 4.320 0.007 0.000 0.219 17 A C 1.746 179.330 177.584 -0.000 0.000 1.176 17 A CA 1.732 53.763 52.037 -0.011 0.000 0.631 17 A CB -0.398 18.585 19.000 -0.028 0.000 0.814 17 A HN 0.685 nan 8.150 nan 0.000 0.446 18 E N 0.073 120.272 120.200 -0.002 0.000 2.401 18 E HA -0.176 4.178 4.350 0.007 0.000 0.199 18 E C 0.427 177.024 176.600 -0.005 0.000 1.023 18 E CA 1.183 57.586 56.400 0.004 0.000 0.859 18 E CB -0.517 29.190 29.700 0.012 0.000 0.780 18 E HN 0.577 nan 8.360 nan 0.000 0.523 19 N N 0.073 118.760 118.700 -0.023 0.000 2.280 19 N HA 0.157 4.901 4.740 0.007 0.000 0.192 19 N C 0.544 176.043 175.510 -0.019 0.000 1.109 19 N CA 0.235 53.266 53.050 -0.032 0.000 0.855 19 N CB 0.233 38.682 38.487 -0.063 0.000 0.974 19 N HN 0.237 nan 8.380 nan 0.000 0.482 20 M N 0.190 119.792 119.600 0.004 0.000 2.245 20 M HA 0.179 4.663 4.480 0.007 0.000 0.292 20 M C 0.731 177.079 176.300 0.080 0.000 1.176 20 M CA -0.455 54.887 55.300 0.069 0.000 1.035 20 M CB 1.048 33.720 32.600 0.120 0.000 1.440 20 M HN -0.230 nan 8.290 nan 0.000 0.494 21 K N 1.579 122.057 120.400 0.130 0.000 2.379 21 K HA 0.315 4.639 4.320 0.007 0.000 0.284 21 K C -1.402 175.221 176.600 0.038 0.000 1.044 21 K CA 0.114 56.463 56.287 0.104 0.000 0.974 21 K CB 0.243 32.847 32.500 0.174 0.000 0.962 21 K HN 0.480 nan 8.250 nan 0.000 0.474 22 I N 3.421 123.954 120.570 -0.061 0.000 2.378 22 I HA 0.385 4.559 4.170 0.007 0.000 0.291 22 I C 0.441 176.349 176.117 -0.350 0.000 0.992 22 I CA -0.582 60.607 61.300 -0.185 0.000 1.154 22 I CB 1.972 39.925 38.000 -0.079 0.000 1.315 22 I HN 0.747 nan 8.210 nan 0.000 0.448 23 G N 3.032 111.358 108.800 -0.791 0.000 2.694 23 G HA2 0.808 4.772 3.960 0.007 0.000 0.290 23 G HA3 0.808 4.772 3.960 0.007 0.000 0.290 23 G C -0.628 173.975 174.900 -0.495 0.000 1.386 23 G CA -0.537 44.087 45.100 -0.794 0.000 0.872 23 G HN 1.007 nan 8.290 nan 0.000 0.475 24 G N -1.581 107.139 108.800 -0.133 0.000 2.555 24 G HA2 0.203 4.167 3.960 0.007 0.000 0.686 24 G HA3 0.203 4.167 3.960 0.007 0.000 0.686 24 G C 0.772 175.637 174.900 -0.059 0.000 1.275 24 G CA 0.422 45.524 45.100 0.004 0.000 0.871 24 G HN 1.211 nan 8.290 nan 0.000 0.603 25 T N -0.130 114.353 114.554 -0.118 0.000 2.699 25 T HA -0.150 4.204 4.350 0.007 0.000 0.268 25 T C 1.716 176.142 174.700 -0.457 0.000 1.036 25 T CA 2.954 64.826 62.100 -0.381 0.000 1.147 25 T CB -0.204 68.280 68.868 -0.641 0.000 0.862 25 T HN 0.504 nan 8.240 nan 0.000 0.446 26 Y N -0.101 120.232 120.300 0.054 0.000 2.432 26 Y HA 0.623 5.180 4.550 0.011 0.000 0.252 26 Y C 1.184 177.197 175.900 0.187 0.000 1.097 26 Y CA -1.145 56.983 58.100 0.047 0.000 1.250 26 Y CB -0.135 38.327 38.460 0.004 0.000 1.245 26 Y HN 0.094 nan 8.280 nan 0.000 0.522 27 A N 1.167 124.172 122.820 0.308 0.000 2.540 27 A HA 0.478 4.802 4.320 0.007 0.000 0.239 27 A C 0.829 178.531 177.584 0.197 0.000 1.061 27 A CA 1.190 53.385 52.037 0.264 0.000 0.758 27 A CB -0.546 18.497 19.000 0.073 0.000 0.991 27 A HN 0.435 nan 8.150 nan 0.000 0.502 28 G N 1.186 110.121 108.800 0.225 0.000 2.623 28 G HA2 0.498 4.462 3.960 0.007 0.000 0.290 28 G HA3 0.498 4.462 3.960 0.007 0.000 0.290 28 G C -0.984 173.977 174.900 0.100 0.000 1.437 28 G CA -0.969 44.216 45.100 0.142 0.000 0.798 28 G HN 0.757 nan 8.290 nan 0.000 0.488 29 K N -0.365 120.069 120.400 0.056 0.000 2.319 29 K HA 0.488 4.812 4.320 0.007 0.000 0.265 29 K C 0.189 176.793 176.600 0.007 0.000 1.000 29 K CA 0.161 56.464 56.287 0.028 0.000 0.943 29 K CB 0.931 33.442 32.500 0.017 0.000 0.950 29 K HN 0.549 nan 8.250 nan 0.000 0.485 30 I N -2.611 117.940 120.570 -0.032 0.000 3.074 30 I HA 0.310 4.484 4.170 0.007 0.000 0.310 30 I C 0.357 176.428 176.117 -0.077 0.000 1.153 30 I CA -0.733 60.507 61.300 -0.101 0.000 0.993 30 I CB 2.411 40.249 38.000 -0.270 0.000 1.237 30 I HN 0.573 nan 8.210 nan 0.000 0.443 31 S N 1.417 117.056 115.700 -0.103 0.000 2.578 31 S HA 0.680 5.154 4.470 0.007 0.000 0.228 31 S C 0.425 174.959 174.600 -0.111 0.000 1.022 31 S CA 0.187 58.346 58.200 -0.068 0.000 0.967 31 S CB 0.452 63.624 63.200 -0.046 0.000 0.914 31 S HN 1.098 nan 8.310 nan 0.000 0.515 32 A N 2.319 125.008 122.820 -0.219 0.000 2.455 32 A HA 0.750 5.074 4.320 0.007 0.000 0.300 32 A C -2.594 174.664 177.584 -0.543 0.000 1.040 32 A CA -1.525 50.341 52.037 -0.284 0.000 0.697 32 A CB 1.169 20.058 19.000 -0.185 0.000 1.265 32 A HN 0.095 nan 8.150 nan 0.000 0.407 33 P HA 0.226 nan 4.420 nan 0.000 0.253 33 P C -0.656 176.382 177.300 -0.438 0.000 1.260 33 P CA 0.566 63.359 63.100 -0.512 0.000 0.800 33 P CB -0.589 30.840 31.700 -0.451 0.000 1.162 34 F N -3.283 116.613 119.950 -0.090 0.000 2.773 34 F HA 0.469 5.002 4.527 0.011 0.000 0.314 34 F C -0.795 174.960 175.800 -0.076 0.000 1.160 34 F CA -2.389 55.574 58.000 -0.062 0.000 0.920 34 F CB -0.237 38.734 39.000 -0.049 0.000 1.323 34 F HN -0.413 nan 8.300 nan 0.000 0.457 35 D N 0.673 121.218 120.400 0.242 0.000 2.382 35 D HA 0.494 5.138 4.640 0.007 0.000 0.259 35 D C 0.252 176.678 176.300 0.210 0.000 1.224 35 D CA 1.483 55.573 54.000 0.150 0.000 0.894 35 D CB 0.816 41.666 40.800 0.083 0.000 1.127 35 D HN 1.021 nan 8.370 nan 0.000 0.487 36 G N 1.350 110.258 108.800 0.179 0.000 2.450 36 G HA2 0.432 4.397 3.960 0.007 0.000 0.273 36 G HA3 0.432 4.397 3.960 0.007 0.000 0.273 36 G C -1.608 173.344 174.900 0.087 0.000 1.221 36 G CA -0.333 44.857 45.100 0.151 0.000 0.900 36 G HN 0.373 nan 8.290 nan 0.000 0.483 37 V N 0.413 120.378 119.914 0.086 0.000 2.760 37 V HA 0.751 4.875 4.120 0.007 0.000 0.309 37 V C 0.166 176.289 176.094 0.049 0.000 1.077 37 V CA -0.304 62.024 62.300 0.047 0.000 0.910 37 V CB 1.437 33.282 31.823 0.037 0.000 1.008 37 V HN 1.509 nan 8.190 nan 0.000 0.424 38 A N 5.494 128.308 122.820 -0.010 0.000 2.290 38 A HA 0.869 5.193 4.320 0.007 0.000 0.310 38 A C -0.727 176.731 177.584 -0.210 0.000 1.202 38 A CA -0.399 51.570 52.037 -0.113 0.000 0.837 38 A CB 0.407 19.204 19.000 -0.339 0.000 1.139 38 A HN 0.798 nan 8.150 nan 0.000 0.509 39 L N 2.503 123.620 121.223 -0.177 0.000 2.313 39 L HA 0.426 4.770 4.340 0.007 0.000 0.283 39 L C -0.289 176.507 176.870 -0.124 0.000 1.013 39 L CA -0.305 54.509 54.840 -0.043 0.000 0.816 39 L CB 1.102 43.223 42.059 0.102 0.000 1.236 39 L HN 0.928 nan 8.230 nan 0.000 0.419 40 Y N 1.541 121.934 120.300 0.154 0.000 2.609 40 Y HA 0.444 4.996 4.550 0.004 0.000 0.281 40 Y C 1.092 176.997 175.900 0.009 0.000 1.132 40 Y CA 0.007 58.146 58.100 0.065 0.000 1.264 40 Y CB 0.515 38.975 38.460 0.001 0.000 1.325 40 Y HN 0.604 nan 8.280 nan 0.000 0.514 41 A N -0.049 122.939 122.820 0.281 0.000 2.386 41 A HA 0.496 4.820 4.320 0.007 0.000 0.308 41 A C -0.792 176.887 177.584 0.159 0.000 1.128 41 A CA -0.883 51.267 52.037 0.189 0.000 0.789 41 A CB 0.476 19.682 19.000 0.344 0.000 1.325 41 A HN 0.121 nan 8.150 nan 0.000 0.437 42 N N 0.303 119.063 118.700 0.100 0.000 2.412 42 N HA 0.296 5.040 4.740 0.007 0.000 0.254 42 N C 0.932 176.523 175.510 0.136 0.000 1.232 42 N CA 1.525 54.639 53.050 0.107 0.000 0.880 42 N CB 0.831 39.360 38.487 0.070 0.000 1.076 42 N HN 1.547 nan 8.380 nan 0.000 0.458 43 A N 0.824 123.738 122.820 0.156 0.000 3.384 43 A HA -0.197 4.128 4.320 0.007 0.000 0.260 43 A C -0.123 177.626 177.584 0.275 0.000 1.168 43 A CA 0.689 52.840 52.037 0.190 0.000 1.253 43 A CB -1.807 17.279 19.000 0.143 0.000 1.122 43 A HN 0.628 nan 8.150 nan 0.000 0.934 44 D N -0.389 120.153 120.400 0.236 0.000 2.382 44 D HA 0.566 5.210 4.640 0.007 0.000 0.245 44 D C 0.058 176.521 176.300 0.271 0.000 1.120 44 D CA 1.453 55.577 54.000 0.206 0.000 0.890 44 D CB 0.396 41.322 40.800 0.209 0.000 1.201 44 D HN 0.850 nan 8.370 nan 0.000 0.433 45 Y N -1.284 119.086 120.300 0.115 0.000 2.689 45 Y HA 0.569 5.123 4.550 0.007 0.000 0.333 45 Y C -1.443 174.518 175.900 0.103 0.000 1.208 45 Y CA -1.331 56.834 58.100 0.108 0.000 1.055 45 Y CB 0.687 39.205 38.460 0.097 0.000 1.304 45 Y HN 0.154 nan 8.280 nan 0.000 0.455 46 V N 0.201 120.291 119.914 0.292 0.000 2.823 46 V HA 0.985 5.109 4.120 0.007 0.000 0.312 46 V C -0.582 175.755 176.094 0.404 0.000 1.072 46 V CA -0.229 62.217 62.300 0.242 0.000 0.937 46 V CB 1.045 32.953 31.823 0.142 0.000 1.013 46 V HN 1.508 nan 8.190 nan 0.000 0.430 47 S N 2.978 118.910 115.700 0.388 0.000 2.570 47 S HA 0.925 5.399 4.470 0.007 0.000 0.270 47 S C -1.213 173.587 174.600 0.333 0.000 1.149 47 S CA -0.516 57.880 58.200 0.326 0.000 0.837 47 S CB 2.032 65.382 63.200 0.250 0.000 1.124 47 S HN 2.349 nan 8.310 nan 0.000 0.465 48 Y N -1.333 119.024 120.300 0.094 0.000 2.624 48 Y HA 0.801 5.355 4.550 0.007 0.000 0.334 48 Y C -1.083 174.827 175.900 0.016 0.000 1.155 48 Y CA -0.986 57.146 58.100 0.053 0.000 1.046 48 Y CB 0.965 39.450 38.460 0.042 0.000 1.316 48 Y HN 0.665 nan 8.280 nan 0.000 0.457 49 S N 2.144 117.737 115.700 -0.179 0.000 2.499 49 S HA 0.436 4.910 4.470 0.007 0.000 0.279 49 S C -0.907 173.483 174.600 -0.349 0.000 1.219 49 S CA -0.418 57.618 58.200 -0.272 0.000 1.062 49 S CB 0.850 64.003 63.200 -0.079 0.000 0.978 49 S HN 0.634 nan 8.310 nan 0.000 0.489 50 Q N 2.911 122.395 119.800 -0.527 0.000 2.340 50 Q HA 0.395 4.739 4.340 0.007 0.000 0.268 50 Q C -1.760 173.897 176.000 -0.571 0.000 1.031 50 Q CA -0.663 54.790 55.803 -0.583 0.000 0.804 50 Q CB 0.905 29.024 28.738 -1.032 0.000 1.286 50 Q HN 0.661 nan 8.270 nan 0.000 0.448 51 Y N 4.217 124.244 120.300 -0.455 0.000 2.336 51 Y HA 0.497 5.051 4.550 0.007 0.000 0.335 51 Y C -1.447 174.214 175.900 -0.399 0.000 1.046 51 Y CA -0.390 57.524 58.100 -0.310 0.000 1.198 51 Y CB 0.433 38.810 38.460 -0.138 0.000 1.182 51 Y HN 0.595 nan 8.280 nan 0.000 0.502 52 F N 4.786 124.296 119.950 -0.732 0.000 2.444 52 F HA 0.502 5.033 4.527 0.006 0.000 0.342 52 F C 0.820 176.286 175.800 -0.555 0.000 1.121 52 F CA -0.583 57.157 58.000 -0.434 0.000 0.997 52 F CB 1.755 40.666 39.000 -0.148 0.000 1.130 52 F HN 0.690 nan 8.300 nan 0.000 0.454 53 A N 2.707 125.563 122.820 0.060 0.000 2.081 53 A HA 0.141 4.465 4.320 0.007 0.000 0.214 53 A C 0.636 178.278 177.584 0.096 0.000 1.158 53 A CA 0.551 52.663 52.037 0.125 0.000 0.724 53 A CB -0.210 18.930 19.000 0.234 0.000 0.826 53 A HN 0.626 nan 8.150 nan 0.000 0.463 54 N N -0.914 117.877 118.700 0.153 0.000 2.292 54 N HA 0.260 5.004 4.740 0.007 0.000 0.303 54 N C 0.580 176.037 175.510 -0.089 0.000 1.140 54 N CA 0.490 53.554 53.050 0.024 0.000 0.788 54 N CB 1.852 40.327 38.487 -0.020 0.000 1.361 54 N HN 0.189 nan 8.380 nan 0.000 0.489 55 S N -0.931 114.600 115.700 -0.281 0.000 2.478 55 S HA 0.081 4.555 4.470 0.007 0.000 0.222 55 S C 0.469 174.589 174.600 -0.800 0.000 1.008 55 S CA 0.518 58.390 58.200 -0.546 0.000 0.928 55 S CB 0.082 63.079 63.200 -0.339 0.000 0.781 55 S HN 0.505 nan 8.310 nan 0.000 0.518 56 T N 1.749 115.985 114.554 -0.531 0.000 2.881 56 T HA 0.607 4.961 4.350 0.007 0.000 0.291 56 T C -1.546 172.919 174.700 -0.393 0.000 0.990 56 T CA -0.491 61.404 62.100 -0.342 0.000 0.976 56 T CB 1.395 70.127 68.868 -0.227 0.000 0.970 56 T HN 0.391 nan 8.240 nan 0.000 0.438 57 H N 1.023 120.168 119.070 0.125 0.000 2.895 57 H HA 0.470 5.031 4.556 0.007 0.000 0.373 57 H C -0.376 175.054 175.328 0.169 0.000 1.174 57 H CA -0.954 55.223 56.048 0.215 0.000 1.144 57 H CB 1.200 31.221 29.762 0.432 0.000 1.793 57 H HN 0.342 nan 8.280 nan 0.000 0.551 58 N N 1.845 120.705 118.700 0.266 0.000 2.472 58 N HA 0.279 5.023 4.740 0.007 0.000 0.277 58 N C -0.680 174.941 175.510 0.185 0.000 1.081 58 N CA 0.017 53.176 53.050 0.182 0.000 0.973 58 N CB 1.038 39.602 38.487 0.129 0.000 1.105 58 N HN 0.413 nan 8.380 nan 0.000 0.470 59 I N 0.969 121.616 120.570 0.129 0.000 2.418 59 I HA 0.236 4.410 4.170 0.007 0.000 0.287 59 I C -0.159 176.025 176.117 0.112 0.000 1.008 59 I CA -0.506 60.801 61.300 0.012 0.000 1.104 59 I CB 1.627 39.621 38.000 -0.011 0.000 1.264 59 I HN 0.172 nan 8.210 nan 0.000 0.438 60 S N 4.707 120.394 115.700 -0.022 0.000 2.503 60 S HA 0.702 5.176 4.470 0.007 0.000 0.301 60 S C -0.508 173.925 174.600 -0.278 0.000 1.087 60 S CA -0.642 57.540 58.200 -0.031 0.000 1.042 60 S CB 2.443 65.671 63.200 0.047 0.000 1.043 60 S HN 0.304 nan 8.310 nan 0.000 0.489 61 V N 2.956 122.560 119.914 -0.517 0.000 2.531 61 V HA 0.479 4.603 4.120 0.007 0.000 0.301 61 V C -0.036 175.782 176.094 -0.459 0.000 1.034 61 V CA -0.837 61.088 62.300 -0.625 0.000 0.865 61 V CB 1.779 33.033 31.823 -0.948 0.000 0.995 61 V HN 0.795 nan 8.190 nan 0.000 0.424 62 R N 2.595 122.558 120.500 -0.895 0.000 2.308 62 R HA 0.694 5.038 4.340 0.007 0.000 0.305 62 R C 0.148 175.900 176.300 -0.912 0.000 1.053 62 R CA 0.337 55.932 56.100 -0.841 0.000 0.957 62 R CB 1.233 30.749 30.300 -1.307 0.000 1.022 62 R HN 0.976 nan 8.270 nan 0.000 0.461 63 G N 1.055 109.367 108.800 -0.814 0.000 2.606 63 G HA2 0.678 4.642 3.960 0.007 0.000 0.300 63 G HA3 0.678 4.642 3.960 0.007 0.000 0.300 63 G C -1.963 172.598 174.900 -0.564 0.000 1.360 63 G CA -0.169 44.257 45.100 -1.123 0.000 0.783 63 G HN 0.807 nan 8.290 nan 0.000 0.484 64 A N -0.899 121.685 122.820 -0.393 0.000 2.610 64 A HA 0.871 5.195 4.320 0.007 0.000 0.291 64 A C -0.352 177.120 177.584 -0.187 0.000 1.086 64 A CA 0.221 52.202 52.037 -0.093 0.000 0.677 64 A CB 1.247 20.268 19.000 0.034 0.000 1.278 64 A HN 1.792 nan 8.150 nan 0.000 0.414 65 S N -0.497 115.112 115.700 -0.151 0.000 2.632 65 S HA 0.445 4.919 4.470 0.007 0.000 0.271 65 S C 1.479 175.815 174.600 -0.441 0.000 1.260 65 S CA 0.291 58.322 58.200 -0.281 0.000 1.010 65 S CB 0.861 63.959 63.200 -0.170 0.000 0.965 65 S HN 1.759 nan 8.310 nan 0.000 0.534 66 S N 2.184 117.553 115.700 -0.550 0.000 2.481 66 S HA 0.024 4.498 4.470 0.007 0.000 0.231 66 S C 0.479 175.031 174.600 -0.081 0.000 0.996 66 S CA 0.657 58.620 58.200 -0.395 0.000 0.942 66 S CB -0.771 62.266 63.200 -0.271 0.000 0.768 66 S HN 0.858 nan 8.310 nan 0.000 0.520 67 N N -0.088 118.580 118.700 -0.053 0.000 3.522 67 N HA 0.587 5.331 4.740 0.007 0.000 0.328 67 N C 0.469 175.977 175.510 -0.005 0.000 1.623 67 N CA -0.290 52.761 53.050 0.002 0.000 0.812 67 N CB 0.210 38.720 38.487 0.039 0.000 2.008 67 N HN -0.012 nan 8.380 nan 0.000 0.601 68 A N -0.791 122.036 122.820 0.011 0.000 2.172 68 A HA 0.307 4.631 4.320 0.007 0.000 0.216 68 A C 1.151 178.732 177.584 -0.006 0.000 1.154 68 A CA 0.996 53.035 52.037 0.003 0.000 0.701 68 A CB -1.527 17.480 19.000 0.011 0.000 0.789 68 A HN 0.780 nan 8.150 nan 0.000 0.465 69 G N -1.234 107.573 108.800 0.012 0.000 2.651 69 G HA2 0.408 4.373 3.960 0.007 0.000 0.260 69 G HA3 0.408 4.373 3.960 0.007 0.000 0.260 69 G C -0.306 174.500 174.900 -0.158 0.000 1.216 69 G CA 0.042 45.139 45.100 -0.004 0.000 0.913 69 G HN 0.134 nan 8.290 nan 0.000 0.535 70 T N 0.883 115.266 114.554 -0.284 0.000 2.781 70 T HA 0.539 4.893 4.350 0.007 0.000 0.305 70 T C 0.467 174.557 174.700 -1.017 0.000 1.001 70 T CA -0.034 61.809 62.100 -0.428 0.000 0.950 70 T CB 0.976 69.684 68.868 -0.267 0.000 0.955 70 T HN 0.784 nan 8.240 nan 0.000 0.471 71 A N 3.991 126.213 122.820 -0.996 0.000 2.366 71 A HA 0.570 4.894 4.320 0.007 0.000 0.272 71 A C 0.278 177.380 177.584 -0.803 0.000 1.135 71 A CA -0.503 50.632 52.037 -1.504 0.000 0.804 71 A CB 0.376 18.995 19.000 -0.634 0.000 1.064 71 A HN 0.734 nan 8.150 nan 0.000 0.499 72 K N 2.378 122.308 120.400 -0.782 0.000 2.323 72 K HA 0.609 4.933 4.320 0.007 0.000 0.259 72 K C -1.690 174.967 176.600 0.094 0.000 0.947 72 K CA -0.429 55.751 56.287 -0.179 0.000 0.819 72 K CB 1.596 34.063 32.500 -0.056 0.000 1.109 72 K HN 0.423 nan 8.250 nan 0.000 0.429 73 V N 3.587 123.600 119.914 0.165 0.000 2.444 73 V HA 0.211 4.335 4.120 0.007 0.000 0.294 73 V C -0.807 175.429 176.094 0.236 0.000 1.022 73 V CA -1.054 61.401 62.300 0.259 0.000 0.850 73 V CB 1.608 33.645 31.823 0.357 0.000 0.992 73 V HN 0.817 nan 8.190 nan 0.000 0.426 74 D N 3.230 123.745 120.400 0.191 0.000 2.345 74 D HA 0.391 5.035 4.640 0.007 0.000 0.247 74 D C -0.331 176.080 176.300 0.186 0.000 1.108 74 D CA -0.098 53.986 54.000 0.141 0.000 0.894 74 D CB 1.850 42.715 40.800 0.108 0.000 1.203 74 D HN 0.365 nan 8.370 nan 0.000 0.430 75 L N 3.223 124.538 121.223 0.153 0.000 2.272 75 L HA 0.385 4.729 4.340 0.007 0.000 0.289 75 L C -1.219 175.720 176.870 0.114 0.000 1.032 75 L CA -0.501 54.453 54.840 0.190 0.000 0.810 75 L CB 1.349 43.555 42.059 0.246 0.000 1.205 75 L HN 0.096 nan 8.230 nan 0.000 0.422 76 V N 6.754 126.736 119.914 0.113 0.000 2.487 76 V HA 0.517 4.641 4.120 0.007 0.000 0.298 76 V C -0.098 176.038 176.094 0.071 0.000 1.028 76 V CA -0.480 61.862 62.300 0.070 0.000 0.860 76 V CB 1.554 33.403 31.823 0.043 0.000 0.991 76 V HN 0.601 nan 8.190 nan 0.000 0.427 77 I N 3.580 124.186 120.570 0.061 0.000 2.410 77 I HA 0.572 4.746 4.170 0.007 0.000 0.286 77 I C 1.087 177.230 176.117 0.045 0.000 1.009 77 I CA -0.432 60.903 61.300 0.058 0.000 1.111 77 I CB 1.703 39.734 38.000 0.050 0.000 1.262 77 I HN 0.871 nan 8.210 nan 0.000 0.443 78 G N 4.247 113.064 108.800 0.028 0.000 2.225 78 G HA2 -0.180 3.785 3.960 0.007 0.000 0.267 78 G HA3 -0.180 3.785 3.960 0.007 0.000 0.267 78 G C 0.997 175.903 174.900 0.009 0.000 1.024 78 G CA 0.619 45.730 45.100 0.019 0.000 0.784 78 G HN 1.502 nan 8.290 nan 0.000 0.507 79 G N -3.263 105.537 108.800 0.001 0.000 2.199 79 G HA2 -0.039 3.925 3.960 0.007 0.000 0.254 79 G HA3 -0.039 3.925 3.960 0.007 0.000 0.254 79 G C 0.367 175.270 174.900 0.004 0.000 0.982 79 G CA 0.527 45.623 45.100 -0.007 0.000 0.632 79 G HN 1.656 nan 8.290 nan 0.000 0.529 80 V N 1.944 121.867 119.914 0.016 0.000 2.398 80 V HA 0.542 4.667 4.120 0.007 0.000 0.286 80 V C 0.726 176.835 176.094 0.026 0.000 1.026 80 V CA -0.124 62.187 62.300 0.019 0.000 0.868 80 V CB 1.605 33.441 31.823 0.021 0.000 0.982 80 V HN 0.262 nan 8.190 nan 0.000 0.443 81 T N 4.523 119.090 114.554 0.021 0.000 2.799 81 T HA 0.180 4.534 4.350 0.007 0.000 0.296 81 T C 0.969 175.677 174.700 0.013 0.000 0.947 81 T CA 0.001 62.114 62.100 0.022 0.000 1.141 81 T CB 0.987 69.867 68.868 0.019 0.000 0.891 81 T HN 0.737 nan 8.240 nan 0.000 0.533 82 V N 0.808 120.731 119.914 0.015 0.000 3.643 82 V HA 0.695 4.819 4.120 0.007 0.000 0.280 82 V C 0.805 176.873 176.094 -0.043 0.000 1.351 82 V CA 0.567 62.870 62.300 0.004 0.000 1.073 82 V CB -0.436 31.413 31.823 0.043 0.000 0.863 82 V HN 1.013 nan 8.190 nan 0.000 0.436 83 G N 0.107 108.862 108.800 -0.076 0.000 2.317 83 G HA2 0.520 4.484 3.960 0.007 0.000 0.293 83 G HA3 0.520 4.484 3.960 0.007 0.000 0.293 83 G C -1.019 173.752 174.900 -0.215 0.000 1.287 83 G CA 0.082 45.081 45.100 -0.169 0.000 0.850 83 G HN 1.190 nan 8.290 nan 0.000 0.515 84 S N -1.372 114.118 115.700 -0.350 0.000 2.607 84 S HA 0.861 5.335 4.470 0.007 0.000 0.273 84 S C -1.628 172.638 174.600 -0.557 0.000 1.148 84 S CA -0.877 57.141 58.200 -0.304 0.000 0.833 84 S CB 2.031 65.158 63.200 -0.122 0.000 1.130 84 S HN 0.897 nan 8.310 nan 0.000 0.470 85 F N 1.172 121.033 119.950 -0.149 0.000 2.507 85 F HA 0.538 5.069 4.527 0.006 0.000 0.325 85 F C 0.204 175.685 175.800 -0.531 0.000 1.116 85 F CA -0.711 57.078 58.000 -0.352 0.000 0.930 85 F CB 2.040 40.855 39.000 -0.309 0.000 1.146 85 F HN 0.526 nan 8.300 nan 0.000 0.447 86 N N 3.341 121.730 118.700 -0.519 0.000 2.392 86 N HA 0.423 5.167 4.740 0.007 0.000 0.283 86 N C -1.610 173.461 175.510 -0.731 0.000 1.003 86 N CA -0.382 52.364 53.050 -0.507 0.000 0.892 86 N CB 1.824 40.128 38.487 -0.305 0.000 1.193 86 N HN 0.323 nan 8.380 nan 0.000 0.487 87 F N 0.473 120.326 119.950 -0.162 0.000 2.460 87 F HA 0.312 4.842 4.527 0.004 0.000 0.341 87 F C 0.612 176.295 175.800 -0.195 0.000 1.130 87 F CA -0.572 57.341 58.000 -0.145 0.000 0.962 87 F CB 1.660 40.582 39.000 -0.130 0.000 1.171 87 F HN 0.069 nan 8.300 nan 0.000 0.436 88 T N 2.488 117.035 114.554 -0.012 0.000 2.794 88 T HA 0.683 5.037 4.350 0.007 0.000 0.280 88 T C 0.160 174.850 174.700 -0.017 0.000 0.987 88 T CA -0.275 61.791 62.100 -0.057 0.000 0.993 88 T CB 1.322 70.150 68.868 -0.067 0.000 0.939 88 T HN 1.105 nan 8.240 nan 0.000 0.449 89 G N 2.531 111.312 108.800 -0.033 0.000 2.781 89 G HA2 -0.194 3.770 3.960 0.007 0.000 0.683 89 G HA3 -0.194 3.770 3.960 0.007 0.000 0.683 89 G C 0.384 175.277 174.900 -0.012 0.000 1.390 89 G CA -0.425 44.666 45.100 -0.015 0.000 0.850 89 G HN 0.686 nan 8.290 nan 0.000 0.557 90 K N -0.447 119.950 120.400 -0.006 0.000 2.296 90 K HA 0.059 4.383 4.320 0.007 0.000 0.200 90 K C 1.308 177.914 176.600 0.011 0.000 1.048 90 K CA 1.141 57.426 56.287 -0.002 0.000 0.966 90 K CB -0.008 32.497 32.500 0.009 0.000 0.754 90 K HN 0.556 nan 8.250 nan 0.000 0.466 91 T N 4.026 118.593 114.554 0.021 0.000 2.853 91 T HA 0.112 4.466 4.350 0.007 0.000 0.298 91 T C -2.454 172.286 174.700 0.065 0.000 0.978 91 T CA -1.169 60.952 62.100 0.035 0.000 1.152 91 T CB 0.869 69.757 68.868 0.033 0.000 0.914 91 T HN -0.048 nan 8.240 nan 0.000 0.539 92 P HA 0.178 nan 4.420 nan 0.000 0.266 92 P C -0.097 177.272 177.300 0.115 0.000 1.195 92 P CA -0.168 63.024 63.100 0.153 0.000 0.768 92 P CB 0.387 32.243 31.700 0.261 0.000 0.838 93 T N -1.142 113.495 114.554 0.137 0.000 2.906 93 T HA 0.553 4.907 4.350 0.007 0.000 0.295 93 T C -0.629 174.149 174.700 0.130 0.000 1.075 93 T CA -0.836 61.343 62.100 0.131 0.000 1.005 93 T CB 0.872 69.826 68.868 0.144 0.000 1.136 93 T HN -0.008 nan 8.240 nan 0.000 0.498 94 V N 2.827 122.787 119.914 0.077 0.000 2.383 94 V HA 0.444 4.568 4.120 0.007 0.000 0.275 94 V C -0.322 175.813 176.094 0.068 0.000 1.036 94 V CA -0.626 61.701 62.300 0.045 0.000 0.889 94 V CB 1.143 32.985 31.823 0.031 0.000 0.985 94 V HN 0.815 nan 8.190 nan 0.000 0.459 95 Q N 2.621 122.467 119.800 0.076 0.000 2.309 95 Q HA 0.619 4.963 4.340 0.007 0.000 0.264 95 Q C -0.562 175.554 176.000 0.193 0.000 1.008 95 Q CA -0.351 55.493 55.803 0.068 0.000 0.853 95 Q CB 2.397 31.087 28.738 -0.080 0.000 1.314 95 Q HN 0.736 nan 8.270 nan 0.000 0.448 96 T N 2.163 116.823 114.554 0.177 0.000 2.881 96 T HA 0.559 4.913 4.350 0.007 0.000 0.290 96 T C -0.285 174.481 174.700 0.110 0.000 1.000 96 T CA -0.534 61.680 62.100 0.191 0.000 0.978 96 T CB 0.923 69.850 68.868 0.098 0.000 0.997 96 T HN 0.289 nan 8.240 nan 0.000 0.443 97 L N 3.148 124.438 121.223 0.111 0.000 2.282 97 L HA 0.573 4.918 4.340 0.007 0.000 0.288 97 L C 0.626 177.515 176.870 0.031 0.000 1.033 97 L CA -0.776 54.045 54.840 -0.032 0.000 0.807 97 L CB 1.554 43.520 42.059 -0.155 0.000 1.209 97 L HN 0.709 nan 8.230 nan 0.000 0.423 98 S N 2.427 118.133 115.700 0.010 0.000 2.480 98 S HA 0.315 4.789 4.470 0.007 0.000 0.286 98 S C 0.250 174.866 174.600 0.026 0.000 1.180 98 S CA -0.529 57.688 58.200 0.028 0.000 1.075 98 S CB 0.792 64.000 63.200 0.012 0.000 0.996 98 S HN 0.832 nan 8.310 nan 0.000 0.487 99 N N 0.833 119.559 118.700 0.044 0.000 2.738 99 N HA -0.108 4.636 4.740 0.007 0.000 0.249 99 N C -0.793 174.731 175.510 0.024 0.000 1.047 99 N CA 0.171 53.235 53.050 0.023 0.000 0.707 99 N CB -0.916 37.570 38.487 -0.001 0.000 0.937 99 N HN 0.575 nan 8.380 nan 0.000 0.545 100 I N 1.299 121.914 120.570 0.075 0.000 2.416 100 I HA 0.086 4.260 4.170 0.007 0.000 0.288 100 I C 1.211 177.382 176.117 0.089 0.000 1.051 100 I CA 0.555 61.908 61.300 0.089 0.000 1.375 100 I CB 0.832 38.916 38.000 0.140 0.000 1.407 100 I HN 0.002 nan 8.210 nan 0.000 0.516 101 T N 7.367 121.920 114.554 -0.002 0.000 2.837 101 T HA 0.553 4.907 4.350 0.007 0.000 0.285 101 T C -0.230 174.424 174.700 -0.076 0.000 0.984 101 T CA -0.278 61.743 62.100 -0.132 0.000 1.049 101 T CB 0.914 69.703 68.868 -0.131 0.000 0.947 101 T HN 0.758 nan 8.240 nan 0.000 0.472 102 H N -0.213 118.793 119.070 -0.107 0.000 2.933 102 H HA 0.765 5.325 4.556 0.007 0.000 0.310 102 H C -0.609 174.636 175.328 -0.139 0.000 1.351 102 H CA -1.228 54.749 56.048 -0.120 0.000 1.137 102 H CB 0.359 30.022 29.762 -0.166 0.000 1.853 102 H HN 0.689 nan 8.280 nan 0.000 0.539 103 A N 0.677 123.552 122.820 0.090 0.000 2.445 103 A HA 0.479 4.804 4.320 0.007 0.000 0.242 103 A C 0.587 178.226 177.584 0.091 0.000 1.075 103 A CA 0.279 52.345 52.037 0.049 0.000 0.777 103 A CB -0.463 18.580 19.000 0.072 0.000 1.013 103 A HN 0.948 nan 8.150 nan 0.000 0.493 104 T N -0.666 113.897 114.554 0.014 0.000 2.897 104 T HA 0.750 5.104 4.350 0.007 0.000 0.278 104 T C 0.767 175.456 174.700 -0.018 0.000 0.981 104 T CA 0.248 62.359 62.100 0.018 0.000 0.973 104 T CB 1.004 69.846 68.868 -0.043 0.000 1.092 104 T HN 2.617 nan 8.240 nan 0.000 0.543 105 G N 0.531 109.206 108.800 -0.209 0.000 2.632 105 G HA2 -0.125 3.839 3.960 0.007 0.000 0.224 105 G HA3 -0.125 3.839 3.960 0.007 0.000 0.224 105 G C -1.063 173.697 174.900 -0.233 0.000 1.341 105 G CA -0.319 44.623 45.100 -0.265 0.000 0.880 105 G HN 0.957 nan 8.290 nan 0.000 0.566 106 D N 1.953 122.361 120.400 0.014 0.000 2.343 106 D HA 0.428 5.072 4.640 0.007 0.000 0.255 106 D C 0.308 176.595 176.300 -0.022 0.000 1.187 106 D CA 0.617 54.628 54.000 0.020 0.000 0.875 106 D CB 1.033 41.884 40.800 0.085 0.000 1.136 106 D HN 0.353 nan 8.370 nan 0.000 0.469 107 Q N 1.306 121.055 119.800 -0.085 0.000 2.331 107 Q HA 0.195 4.539 4.340 0.007 0.000 0.272 107 Q C -0.412 175.505 176.000 -0.138 0.000 1.062 107 Q CA -0.607 55.170 55.803 -0.043 0.000 0.806 107 Q CB 2.539 31.336 28.738 0.098 0.000 1.312 107 Q HN 0.474 nan 8.270 nan 0.000 0.431 108 E N 3.138 123.280 120.200 -0.098 0.000 2.344 108 E HA 0.134 4.488 4.350 0.007 0.000 0.270 108 E C -0.609 175.913 176.600 -0.131 0.000 1.021 108 E CA -0.249 56.069 56.400 -0.136 0.000 0.887 108 E CB 0.547 30.201 29.700 -0.077 0.000 0.997 108 E HN 0.323 nan 8.360 nan 0.000 0.429 109 I N 4.861 125.288 120.570 -0.239 0.000 2.336 109 I HA 0.301 4.475 4.170 0.007 0.000 0.292 109 I C 0.063 176.193 176.117 0.023 0.000 0.991 109 I CA -0.344 60.898 61.300 -0.097 0.000 1.227 109 I CB 0.955 38.850 38.000 -0.174 0.000 1.366 109 I HN 0.523 nan 8.210 nan 0.000 0.466 110 K N 6.831 127.288 120.400 0.094 0.000 2.443 110 K HA 0.657 4.981 4.320 0.007 0.000 0.252 110 K C -1.747 174.959 176.600 0.177 0.000 0.933 110 K CA -0.590 55.776 56.287 0.132 0.000 0.792 110 K CB 2.009 34.530 32.500 0.034 0.000 1.185 110 K HN 0.512 nan 8.250 nan 0.000 0.425 111 L N 3.459 124.812 121.223 0.218 0.000 2.287 111 L HA 0.700 5.044 4.340 0.007 0.000 0.287 111 L C -0.588 176.426 176.870 0.239 0.000 1.022 111 L CA -0.622 54.349 54.840 0.218 0.000 0.814 111 L CB 1.758 43.927 42.059 0.183 0.000 1.217 111 L HN 0.777 nan 8.230 nan 0.000 0.420 112 A N 4.481 127.434 122.820 0.222 0.000 2.475 112 A HA 0.772 5.097 4.320 0.007 0.000 0.301 112 A C -1.020 176.695 177.584 0.218 0.000 1.059 112 A CA -0.579 51.596 52.037 0.231 0.000 0.710 112 A CB 1.483 20.589 19.000 0.177 0.000 1.288 112 A HN 0.598 nan 8.150 nan 0.000 0.408 113 L N 1.909 123.268 121.223 0.226 0.000 2.292 113 L HA 0.470 4.814 4.340 0.007 0.000 0.284 113 L C 1.164 178.141 176.870 0.178 0.000 1.065 113 L CA 0.158 55.135 54.840 0.229 0.000 0.806 113 L CB 1.550 43.747 42.059 0.229 0.000 1.175 113 L HN 1.033 nan 8.230 nan 0.000 0.431 114 T N -4.034 110.623 114.554 0.172 0.000 3.041 114 T HA 0.019 4.373 4.350 0.007 0.000 0.276 114 T C 0.878 175.648 174.700 0.117 0.000 0.948 114 T CA 0.348 62.521 62.100 0.123 0.000 0.885 114 T CB 0.294 69.223 68.868 0.101 0.000 1.175 114 T HN 0.543 nan 8.240 nan 0.000 0.529 115 S N 0.310 116.114 115.700 0.172 0.000 2.846 115 S HA 0.282 4.756 4.470 0.007 0.000 0.249 115 S C -0.218 174.441 174.600 0.098 0.000 1.028 115 S CA -0.474 57.829 58.200 0.171 0.000 1.043 115 S CB -0.323 63.022 63.200 0.241 0.000 0.990 115 S HN 0.438 nan 8.310 nan 0.000 0.564 116 D N 2.651 122.992 120.400 -0.099 0.000 2.472 116 D HA 0.188 4.832 4.640 0.007 0.000 0.237 116 D C 0.157 176.260 176.300 -0.329 0.000 1.141 116 D CA 0.607 54.286 54.000 -0.534 0.000 0.875 116 D CB 0.628 41.172 40.800 -0.426 0.000 1.192 116 D HN 0.407 nan 8.370 nan 0.000 0.450 117 D N 1.821 121.954 120.400 -0.445 0.000 2.651 117 D HA 0.201 4.845 4.640 0.007 0.000 0.280 117 D C 1.008 177.166 176.300 -0.237 0.000 1.496 117 D CA -0.027 53.831 54.000 -0.236 0.000 0.792 117 D CB 0.009 40.734 40.800 -0.125 0.000 1.144 117 D HN 0.617 nan 8.370 nan 0.000 0.470 118 G N 0.528 109.141 108.800 -0.313 0.000 2.143 118 G HA2 -0.327 3.637 3.960 0.007 0.000 0.248 118 G HA3 -0.327 3.637 3.960 0.007 0.000 0.248 118 G C 0.939 175.713 174.900 -0.209 0.000 0.991 118 G CA 0.952 45.918 45.100 -0.223 0.000 0.689 118 G HN 0.790 nan 8.290 nan 0.000 0.522 119 T N -3.454 110.908 114.554 -0.322 0.000 3.010 119 T HA 0.491 4.845 4.350 0.007 0.000 0.257 119 T C 0.673 175.365 174.700 -0.013 0.000 1.020 119 T CA 0.666 62.685 62.100 -0.135 0.000 0.938 119 T CB 0.244 69.109 68.868 -0.005 0.000 1.049 119 T HN 1.398 nan 8.240 nan 0.000 0.522 120 W N 0.158 121.447 121.300 -0.019 0.000 2.989 120 W HA 0.662 5.322 4.660 -0.000 0.000 0.344 120 W C -2.196 174.288 176.519 -0.058 0.000 1.233 120 W CA -0.961 56.353 57.345 -0.051 0.000 1.187 120 W CB 0.357 29.780 29.460 -0.061 0.000 1.443 120 W HN -0.208 nan 8.180 nan 0.000 0.573 121 D N 0.539 121.111 120.400 0.286 0.000 2.419 121 D HA 0.590 5.234 4.640 0.007 0.000 0.234 121 D C -0.871 175.460 176.300 0.052 0.000 1.014 121 D CA -0.431 53.660 54.000 0.152 0.000 0.919 121 D CB 2.305 43.076 40.800 -0.049 0.000 1.366 121 D HN 0.551 nan 8.370 nan 0.000 0.490 122 A N 1.018 123.865 122.820 0.045 0.000 2.318 122 A HA 0.586 4.910 4.320 0.007 0.000 0.324 122 A C -1.450 176.114 177.584 -0.033 0.000 1.170 122 A CA -0.596 51.415 52.037 -0.044 0.000 0.810 122 A CB 0.579 19.665 19.000 0.144 0.000 1.198 122 A HN 0.370 nan 8.150 nan 0.000 0.484 123 Y N 1.284 121.523 120.300 -0.101 0.000 2.335 123 Y HA 0.539 5.091 4.550 0.003 0.000 0.338 123 Y C -0.103 175.785 175.900 -0.020 0.000 0.977 123 Y CA -1.512 56.557 58.100 -0.052 0.000 1.114 123 Y CB 1.723 40.102 38.460 -0.135 0.000 1.182 123 Y HN 0.355 nan 8.280 nan 0.000 0.463 124 V N 3.618 123.627 119.914 0.158 0.000 2.487 124 V HA 0.250 4.374 4.120 0.007 0.000 0.298 124 V C 0.162 176.070 176.094 -0.310 0.000 1.028 124 V CA -0.653 61.542 62.300 -0.175 0.000 0.860 124 V CB 1.943 33.695 31.823 -0.119 0.000 0.991 124 V HN 0.756 nan 8.190 nan 0.000 0.427 125 D N 3.095 122.969 120.400 -0.876 0.000 2.414 125 D HA 0.167 4.811 4.640 0.007 0.000 0.237 125 D C 0.075 176.142 176.300 -0.388 0.000 0.975 125 D CA 1.091 54.479 54.000 -1.020 0.000 0.917 125 D CB 0.617 40.313 40.800 -1.841 0.000 1.061 125 D HN 0.451 nan 8.370 nan 0.000 0.480 126 F N -1.031 118.688 119.950 -0.386 0.000 2.773 126 F HA 0.481 5.013 4.527 0.008 0.000 0.314 126 F C -1.553 174.104 175.800 -0.238 0.000 1.160 126 F CA -1.511 56.339 58.000 -0.251 0.000 0.920 126 F CB 0.862 39.733 39.000 -0.214 0.000 1.323 126 F HN -0.175 nan 8.300 nan 0.000 0.457 127 I N 1.049 121.713 120.570 0.157 0.000 2.530 127 I HA 0.588 4.762 4.170 0.007 0.000 0.297 127 I C -1.375 174.817 176.117 0.125 0.000 1.011 127 I CA -0.450 60.868 61.300 0.031 0.000 1.107 127 I CB 1.986 39.967 38.000 -0.031 0.000 1.285 127 I HN 0.858 nan 8.210 nan 0.000 0.436 128 E N 5.602 125.798 120.200 -0.007 0.000 2.246 128 E HA 0.426 4.780 4.350 0.007 0.000 0.266 128 E C -1.830 174.694 176.600 -0.126 0.000 0.880 128 E CA -0.599 55.820 56.400 0.031 0.000 0.762 128 E CB 1.674 31.439 29.700 0.109 0.000 1.180 128 E HN 0.387 nan 8.360 nan 0.000 0.416 129 F N 1.831 121.856 119.950 0.123 0.000 2.443 129 F HA 0.428 4.960 4.527 0.008 0.000 0.335 129 F C 0.328 176.243 175.800 0.191 0.000 1.104 129 F CA -0.477 57.610 58.000 0.145 0.000 1.013 129 F CB 1.945 40.970 39.000 0.042 0.000 1.136 129 F HN 0.275 nan 8.300 nan 0.000 0.470 130 S N 1.916 117.866 115.700 0.417 0.000 2.536 130 S HA 1.040 5.514 4.470 0.007 0.000 0.287 130 S C -0.723 174.091 174.600 0.357 0.000 1.101 130 S CA -0.516 57.884 58.200 0.333 0.000 0.950 130 S CB 1.462 64.779 63.200 0.194 0.000 1.056 130 S HN 1.426 nan 8.310 nan 0.000 0.481 131 L N 0.000 121.380 121.223 0.262 0.000 2.949 131 L HA 0.000 4.344 4.340 0.007 0.000 0.249 131 L CA 0.000 nan 54.840 nan 0.000 0.813 131 L CB 0.000 nan 42.059 nan 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502